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2,6-Dimethylbenzenethiol
CAS: 118-72-9 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-72-9
Molecular Formula:
C8H10S
Molecular Weight:
138.235 g/mol
Names and Synonyms:
2,6-Dimethylbenzenethiol
Benzenethiol, 2,6-dimethyl-
2,6-Xylenethiol
2,6-Dimethylbenzenethiol
2,6-Dimethylthiophenol
2,6-Dimethylphenylthiol
2,6-Xylyl mercaptan
Identifiers:
SMILES:
Cc1cccc(C)c1S
InChI:
InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 138.235 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 138.05032132 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.592140000000001 | RDKit |
molecular_mass | 138.24 g/mol | Legacy Database |
density | 1.04 g/cm³ | Legacy Database |
cas-boiling-point | 91 °C @ Press: 50 Torr None | Legacy Database |
cas-canonical-smile | SC=1C(=CC=CC1C)C None | Legacy Database |
cas-density | 1.038 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=QCLJODDRBGKIRW-UHFFFAOYSA-N None | Legacy Database |
cas-name | 2,6-Dimethylbenzenethiol None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 43.16800000000002 | RDKit |